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Ab initio potential energy surface and vibrational frequencies of N2O

✍ Scribed by Adrian T. Wong; George B. Bacskay

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 578 KB
Volume: 207
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)89014-9

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✦ Synopsis

Ab initio potential energy surfaces for N*O, calculated with the CCSD (T) method using [4s, 3p, 2p, 1 f] and [ Ss, 4p, 2d, If] AN0 basis sets are reported. The predicted equilibrium geometry, force constants and harmonic frequencies are in gaod agreement with experiment. The calculated band origina, up to 8000 cm-', are compared with the observed spectrum: the mean and maximum deviations are 4.8 and 17 cm-', respectively.

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